[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride

C24H29ClFNO4 — CID 21438427

IUPAC[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)OC2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1C.Cl
InChIInChI=1S/C24H28FNO4.ClH/c1-17-5-6-20(16-18(17)2)23(28)30-24(29)11-14-26(15-12-24)13-3-4-22(27)19-7-9-21(25)10-8-19;/h5-10,16,29H,3-4,11-15H2,1-2H3;1H
InChIKeyRIYUUDHQEWTCHF-UHFFFAOYSA-N
MW449.95 g/mol
LogP4.47
Rot. Bonds7

About [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride

[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride (PubChem CID 21438427) has the molecular formula C24H29ClFNO4 and a molecular weight of 449.95 g/mol. Its IUPAC name is [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride.

Molecular Properties

Compound Name[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride
PubChem CID21438427
Molecular FormulaC24H29ClFNO4
Molecular Weight449.95 g/mol
Exact Mass449.18
IUPAC Name[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride
SMILESCc1ccc(C(=O)OC2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1C.Cl
InChIInChI=1S/C24H28FNO4.ClH/c1-17-5-6-20(16-18(17)2)23(28)30-24(29)11-14-26(15-12-24)13-3-4-22(27)19-7-9-21(25)10-8-19;/h5-10,16,29H,3-4,11-15H2,1-2H3;1H
InChIKeyRIYUUDHQEWTCHF-UHFFFAOYSA-N
XLogP4.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride?
The IUPAC name of [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride (CID 21438427) is [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride.
What is the SMILES notation for [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride?
The canonical SMILES for [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride is Cc1ccc(C(=O)OC2(O)CCN(CCCC(=O)c3ccc(F)cc3)CC2)cc1C.Cl.
What is the InChIKey of [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride?
The InChIKey is RIYUUDHQEWTCHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO4.ClH/c1-17-5-6-20(16-18(17)2)23(28)30-24(29)11-14-26(15-12-24)13-3-4-22(27)19-7-9-21(25)10-8-19;/h5-10,16,29H,3-4,11-15H2,1-2H3;1H.
What are the key properties of [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride?
[1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride has a molecular weight of 449.95 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(4-fluorophenyl)-4-oxobutyl]-4-hydroxypiperidin-4-yl] 3,4-dimethylbenzoate;hydrochloride is sourced from PubChem (CID 21438427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).